[Pw_forum] PP-US of Au

[Gabriele Sclauzero]

Il giorno 28/ago/2010, alle ore 17.44, reza shidpoor ha scritto:

> 
> 
> Dear QE Developers and Users 
> 
> I use PWSCF for simulation of Au13 cluster. I complied software completely and I run all of examples without error.
> 
> My system seems suitable for this purpose.(RAM = 8 GIGABYTE , PROCESSOR = QUADCORE 2.8 , OPERATION SYSTEM = 
> UBUNTU 9.10) but the software stops with segmentation fault error (code 174) frequently. 
> I studied user-guide and writings in forum and I performed these actions :
> 1) all of libraries are compiled completely (ifort & mkl & ic).
> 2) I checked position of atoms with xcrysden and I did not found any problem.
> 3) I used almost of US pseudopotentials for Au in site and all of them have problem.
> 4) I tried to use diagonalization='cg' but this error remained.
> 
> Is it possible that all of PP-US related to Au are bad pseudopotential, typically with a ghost, or a USPP giving non-positive charge
> density, leading to a violation of positiveness of the S matrix appearing in the USPP formalism ? 

If you are referring to the US-PPs on the QE website, I seriously doubt that. Those US-PPs (at least the PZ and PBE obtained with the RRKJ recipe, to my knowledge) have been extensively tested and I've been using them for long without encountering any problem.

> OR  Is PWSCF unable to simulate heavy atoms such as Au or Pd because of lack of suitable USPP? 

This sounds like a nonsense to me. If the PPs were not suitable, they wouldn't have been posted on the website.



GS

§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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